Abstract:Hydrogen is considered to be a clean energy alternative to non-renewable fossil fuels. Hydrogen storage using metal-organic frameworks (MOFs) has received more attention in recent years. Their higher pore volume, high density of interaction sites, and a wide variety of structures contribute to their greater versatility. MOFs for hydrogen storage was discussed in this article, including their mechanism, preparation, and factors. In this study, several conventional and distinct methods for the synthesis of MOFs … Show more
“…The hydrogen storage capability of the modified NB-C7-azulene-Mg and NB-azulene-Mg at 0 to 1 bar pressures supports this conclusion. According to Chen et al, a decrease in polarity causes electrostatic contacts to weaken, reducing adsorbed hydrogen [53].…”
Section: Adsorption Isotherm Simulation In Functionalized Mof-650mentioning
This study used periodic density functional theory and grand canonical Monte Carlo simulations to investigate the effects of the co‐doping of B and N atoms and substituting Zn2+ with Mg2+ or Ca2+ in the organic linker groups of MOF‐650. The functionalization increased the polarity of the organic groups, stabilizing the interaction between the MOF and hydrogen molecules. The highest average binding energy of the adsorbed hydrogen in MOF‐650 NB‐C7‐azulene‐Mg was calculated to be −4.75 to 5.40 kcal/mol for the α adsorption sites. Using the substitution of NB azulene and metal cations being Mg2+ or Ca2+, The hydrogen storage capacity of functionalized MOF‐650 was increased to 22 mg/g at 90 bar/298 K, implying the modification strategy of MOF‐650 would strengthen the interaction between MOF frameworks and hydrogen molecules.
“…The hydrogen storage capability of the modified NB-C7-azulene-Mg and NB-azulene-Mg at 0 to 1 bar pressures supports this conclusion. According to Chen et al, a decrease in polarity causes electrostatic contacts to weaken, reducing adsorbed hydrogen [53].…”
Section: Adsorption Isotherm Simulation In Functionalized Mof-650mentioning
This study used periodic density functional theory and grand canonical Monte Carlo simulations to investigate the effects of the co‐doping of B and N atoms and substituting Zn2+ with Mg2+ or Ca2+ in the organic linker groups of MOF‐650. The functionalization increased the polarity of the organic groups, stabilizing the interaction between the MOF and hydrogen molecules. The highest average binding energy of the adsorbed hydrogen in MOF‐650 NB‐C7‐azulene‐Mg was calculated to be −4.75 to 5.40 kcal/mol for the α adsorption sites. Using the substitution of NB azulene and metal cations being Mg2+ or Ca2+, The hydrogen storage capacity of functionalized MOF‐650 was increased to 22 mg/g at 90 bar/298 K, implying the modification strategy of MOF‐650 would strengthen the interaction between MOF frameworks and hydrogen molecules.
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